6W2A
1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-12-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.004, 99.999, 59.269 |
Unit cell angles | 90.00, 108.31, 90.00 |
Refinement procedure
Resolution | 33.930 - 1.650 |
R-factor | 0.173 |
Rwork | 0.172 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wkk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18RC4_3812) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
Rmerge | 0.069 | 0.034 | 1.260 |
Total number of observations | 490396 | 3140 | 24233 |
Number of reflections | 72975 | 470 | 3584 |
<I/σ(I)> | 12.6 | 40.1 | 1.6 |
Completeness [%] | 99.9 | 99.5 | 99.8 |
Redundancy | 6.7 | 6.7 | 6.8 |
CC(1/2) | 0.999 | 0.999 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 15% (w/v) PEG 3350, 0.1 M magnesium formate |